[(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine

• ChemBase编号: 721455
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)n1nnc(c1)CN(C)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)15-18-16-25(22-21-18)19-10-13-24(14-11-19)12-4-5-17-6-8-20(26-3)9-7-17/h4-9,16,19H,10-15H2,1-3H3/b5-4+
• InChIKey: ZQTQVQGHRYMFMQ-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
• IUPAC传统名: [(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]dimethylamine
• 别名: 1-(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7302405
• LogD (pH = 7.4): 1.2935778
• Log P: 2.2466223
• 摩尔折射率: 118.1844 cm^3
• 极化性: 40.705776 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.2
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7